Triazole, benzotriazole, and naphthotriazole as copper corrosion inhibitors: I. Molecular electronic and adsorption properties.

The gas-phase adsorption of 1,2,3-triazole, benzotriazole, and naphthotriazole-considered as corrosion inhibitors-on copper surfaces was studied and characterized using density functional theory (DFT) calculations. We find that the molecule-surface bond strength increases with increasing molecular size, thus following the sequence: triazole